相关论文: Charge-optimized many-body interaction potential f…
This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
Controlling the electronic properties of interfaces has enormous scientific and technological implications and has been recently extended from semiconductors to complex oxides which host emergent ground states not present in the parent…
A machine learned interatomic potential for AlN was developed using the ultra-fast force field (UF3) methodology. A strong agreement with density functional theory calculations in predicting key structural and mechanical properties,…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
The possible bound state of the $ \phi N \alpha $ system is explored within the framework of the three-body cluster model. The calculations are done by employing the state-of-the-art $ \phi $N interactions obtained from the analysis of the…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
Nanostructured plasmonic metal systems are known to enhance greatly variety of radiative and nonradiative optical processes, both linear and nonlinear, which are due to the interaction of an electron in a molecule or semiconductor with the…
Understanding and modeling plasma-surface interactions frame a multi-scale as well as multi-physics problem. Scale-bridging machine learning surface surrogate models have been demonstrated to perceive the fundamental atomic fidelity for the…
We introduce a novel coupled-channels method for elastic three-body scattering in systems of identical bosonic alkali-metal atoms. The approach relies on the numerically exact two-body off-the-energy-shell transition matrix, constructed…
The $\Lambda(1405)$ resonance production reaction is investigated within the framework of the coupled-channels Alt-Grassberger-Sandhas (AGS) equations. We perform full three-body calculations for the $\bar{K}NN-\pi YN$ amplitudes on the…
Simulations of Al thin film sputter depositions rely on accurate plasma and surface interaction models. Establishing the latter commonly requires a higher level of abstraction and means to dismiss the fundamental atomic fidelity. Previous…
To solve difficulties related to the use of nuclear density functional theory applied in its beyond mean-field version, we introduce a semi-contact 3-body effective interaction. We show that this interaction is a good candidate to replace…
A many-body Green's function approach to the microscopic theory of surface-enhanced Raman scattering is presented. Interaction effects between a general molecular system and a spatially anisotropic metal particle supporting plasmon…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
We discuss modeling of nuclear structure beyond the 2-body interaction paradigm. Our first example is related to the need of three nucleon contact interaction terms suggested by chiral perturbation theory. The relationship of the two…